2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

C18H20F2N4O3 — CID 24817606

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N4O3/c1-23(11-13-4-7-27-22-13)17(25)9-16-18(26)21-5-6-24(16)10-12-2-3-14(19)15(20)8-12/h2-4,7-8,16H,5-6,9-11H2,1H3,(H,21,26)
InChIKeyYFSVLCQKWIVCPD-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.30
Rot. Bonds6

About 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (PubChem CID 24817606) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
PubChem CID24817606
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N4O3/c1-23(11-13-4-7-27-22-13)17(25)9-16-18(26)21-5-6-24(16)10-12-2-3-14(19)15(20)8-12/h2-4,7-8,16H,5-6,9-11H2,1H3,(H,21,26)
InChIKeyYFSVLCQKWIVCPD-UHFFFAOYSA-N
XLogP1.30
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209090
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
2-[4-(Isoxazol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 16191689
(3S,6S)-4-(5-(4-Fluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 60142635
(3S,6S)-4-(5-(2,4-difluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 60142896
(3S,6S)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-isopropylpiperazin-2-one
CID 60143026
CID 67144408
CID 67144408
(3S,6S)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-((E)-prop-1-en-1-yl)piperazin-2-one
CID 68158518
(3S,6S)-4-(5-(3,4-Difluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 68158552
(3S,6S)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-propylpiperazin-2-one
CID 68158881
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209363

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (CID 24817606) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The InChIKey is YFSVLCQKWIVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-23(11-13-4-7-27-22-13)17(25)9-16-18(26)21-5-6-24(16)10-12-2-3-14(19)15(20)8-12/h2-4,7-8,16H,5-6,9-11H2,1H3,(H,21,26).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide has a molecular weight of 378.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is sourced from PubChem (CID 24817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).